4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate

C144H218N10O52 — CID 160835687

IUPAC4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)C.CCOC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCC.COC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCCCN1CCOCC1)OCCCCN1CCOCC1.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCN1CCOCC1)OCCN1CCOCC1
InChIInChI=1S/C32H51N3O10.C28H43N3O10.C24H37NO8.C22H33NO8.C20H29NO8.C18H25NO8/c36-29(42-20-6-4-12-33-16-22-40-23-17-33)8-9-31(38)44-27-28(26-35-14-2-1-3-15-35)45-32(39)11-10-30(37)43-21-7-5-13-34-18-24-41-25-19-34;32-25(38-20-14-29-10-16-36-17-11-29)4-5-27(34)40-23-24(22-31-8-2-1-3-9-31)41-28(35)7-6-26(33)39-21-15-30-12-18-37-19-13-30;1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6;1-16(2)29-20(25)9-8-19(24)28-15-18(14-23-12-6-5-7-13-23)31-22(27)11-10-21(26)30-17(3)4;1-3-26-17(22)8-9-19(24)28-15-16(14-21-12-6-5-7-13-21)29-20(25)11-10-18(23)27-4-2;1-24-15(20)6-8-17(22)26-13-14(12-19-10-4-3-5-11-19)27-18(23)9-7-16(21)25-2/h8-11,28H,1-7,12-27H2;4-7,24H,1-3,8-23H2;10-13,18H,7-9,14-17H2,1-6H3;8-11,16-18H,5-7,12-15H2,1-4H3;8-11,16H,3-7,12-15H2,1-2H3;6-9,14H,3-5,10-13H2,1-2H3/b9-8+,11-10+;5-4+,7-6+;12-10+,13-11+;2*9-8+,11-10+;8-6+,9-7+
InChIKeySHJNPADIIFNXPN-FUTKTUCVSA-N
MW2921.35 g/mol
LogP7.36
Rot. Bonds74

About 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate

4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 160835687) has the molecular formula C144H218N10O52 and a molecular weight of 2921.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID160835687
Molecular FormulaC144H218N10O52
Molecular Weight2921.35 g/mol
Exact Mass2919.47
IUPAC Name4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)C.CCOC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCC.COC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCCCN1CCOCC1)OCCCCN1CCOCC1.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCN1CCOCC1)OCCN1CCOCC1
InChIInChI=1S/C32H51N3O10.C28H43N3O10.C24H37NO8.C22H33NO8.C20H29NO8.C18H25NO8/c36-29(42-20-6-4-12-33-16-22-40-23-17-33)8-9-31(38)44-27-28(26-35-14-2-1-3-15-35)45-32(39)11-10-30(37)43-21-7-5-13-34-18-24-41-25-19-34;32-25(38-20-14-29-10-16-36-17-11-29)4-5-27(34)40-23-24(22-31-8-2-1-3-9-31)41-28(35)7-6-26(33)39-21-15-30-12-18-37-19-13-30;1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6;1-16(2)29-20(25)9-8-19(24)28-15-18(14-23-12-6-5-7-13-23)31-22(27)11-10-21(26)30-17(3)4;1-3-26-17(22)8-9-19(24)28-15-16(14-21-12-6-5-7-13-21)29-20(25)11-10-18(23)27-4-2;1-24-15(20)6-8-17(22)26-13-14(12-19-10-4-3-5-11-19)27-18(23)9-7-16(21)25-2/h8-11,28H,1-7,12-27H2;4-7,24H,1-3,8-23H2;10-13,18H,7-9,14-17H2,1-6H3;8-11,16-18H,5-7,12-15H2,1-4H3;8-11,16H,3-7,12-15H2,1-2H3;6-9,14H,3-5,10-13H2,1-2H3/b9-8+,11-10+;5-4+,7-6+;12-10+,13-11+;2*9-8+,11-10+;8-6+,9-7+
InChIKeySHJNPADIIFNXPN-FUTKTUCVSA-N
XLogP7.36
TPSA700.52 Ų
H-Bond Donors
H-Bond Acceptors62
Rotatable Bonds74
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.35
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
CID 122436301
4-O-[(2S)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 122436425
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-(3-oxopiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436253
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
4-O-[2-[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoyl]oxy-3-morpholin-4-ylpropyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122436485
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
CID 158699616

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 160835687) is 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)(C)C.CC(C)OC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC(C)C.CCOC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCC.COC(=O)/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OC.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCCCN1CCOCC1)OCCCCN1CCOCC1.O=C(/C=C/C(=O)OCC(CN1CCCCC1)OC(=O)/C=C/C(=O)OCCN1CCOCC1)OCCN1CCOCC1.
What is the InChIKey of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is SHJNPADIIFNXPN-FUTKTUCVSA-N. The full InChI is InChI=1S/C32H51N3O10.C28H43N3O10.C24H37NO8.C22H33NO8.C20H29NO8.C18H25NO8/c36-29(42-20-6-4-12-33-16-22-40-23-17-33)8-9-31(38)44-27-28(26-35-14-2-1-3-15-35)45-32(39)11-10-30(37)43-21-7-5-13-34-18-24-41-25-19-34;32-25(38-20-14-29-10-16-36-17-11-29)4-5-27(34)40-23-24(22-31-8-2-1-3-9-31)41-28(35)7-6-26(33)39-21-15-30-12-18-37-19-13-30;1-23(2,3)32-21(28)12-10-19(26)30-17-18(16-25-14-8-7-9-15-25)31-20(27)11-13-22(29)33-24(4,5)6;1-16(2)29-20(25)9-8-19(24)28-15-18(14-23-12-6-5-7-13-23)31-22(27)11-10-21(26)30-17(3)4;1-3-26-17(22)8-9-19(24)28-15-16(14-21-12-6-5-7-13-21)29-20(25)11-10-18(23)27-4-2;1-24-15(20)6-8-17(22)26-13-14(12-19-10-4-3-5-11-19)27-18(23)9-7-16(21)25-2/h8-11,28H,1-7,12-27H2;4-7,24H,1-3,8-23H2;10-13,18H,7-9,14-17H2,1-6H3;8-11,16-18H,5-7,12-15H2,1-4H3;8-11,16H,3-7,12-15H2,1-2H3;6-9,14H,3-5,10-13H2,1-2H3/b9-8+,11-10+;5-4+,7-6+;12-10+,13-11+;2*9-8+,11-10+;8-6+,9-7+.
What are the key properties of 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 2921.35 g/mol, XLogP of 7.36, 74 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate;4-O-[2-[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate;4-O-[2-[(E)-4-(2-morpholin-4-ylethoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[2-[(E)-4-oxo-4-propan-2-yloxybut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 160835687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).